ioChem-BD Browse - UdG: Browsing Browse

Browsing by Author Artigas, Albert

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:

Showing results 140 to 159 of 525 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P	Artigas, Albert	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-3970.73552411; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PB5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3970.72567938; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.32408648; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PPB5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2934.28492315; Eh
3-Oct-2019	/C60ACET/OPTFREQ B4PPB5PP_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-2934.27367080; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Single point Structure	RB3LYP	cc-pVDZ	-5084.57432455; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-5084.54789706; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.78159766; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3970.77701776; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5PP	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.33618756; Eh
3-Oct-2019	/C60ACET/OPTFREQ B5PP_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-2934.30912813; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.14686589; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-4048.12013886; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6A7	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.13669984; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6A7_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-4048.11372625; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.69832995; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	cc-pVDZ	-3011.67550807; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.68803019; Eh
3-Oct-2019	/C60ACET/OPTFREQ B6PA7P_56	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization TS	RB3LYP	cc-pVDZ	-3011.66256173; Eh
3-Oct-2019	/C60ACET/OPTFREQ C60	Artigas, Albert	Gaussian; 09; AM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-2286.42777924; Eh

Showing results 140 to 159 of 525 < previous next >